ethyl (E)-4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate

C18H24N2O4S — CID 6235226

IUPACethyl (E)-4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC(=S)Nc1ccc(OCCC(C)C)cc1
InChIInChI=1S/C18H24N2O4S/c1-4-23-17(22)10-9-16(21)20-18(25)19-14-5-7-15(8-6-14)24-12-11-13(2)3/h5-10,13H,4,11-12H2,1-3H3,(H2,19,20,21,25)/b10-9+
InChIKeyLLMBLFPDHQGJKT-MDZDMXLPSA-N
MW364.47 g/mol
LogP3.04
Rot. Bonds8

About ethyl (E)-4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate

ethyl (E)-4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate (PubChem CID 6235226) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is ethyl (E)-4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate
PubChem CID6235226
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Nameethyl (E)-4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC(=S)Nc1ccc(OCCC(C)C)cc1
InChIInChI=1S/C18H24N2O4S/c1-4-23-17(22)10-9-16(21)20-18(25)19-14-5-7-15(8-6-14)24-12-11-13(2)3/h5-10,13H,4,11-12H2,1-3H3,(H2,19,20,21,25)/b10-9+
InChIKeyLLMBLFPDHQGJKT-MDZDMXLPSA-N
XLogP3.04
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(4-butoxyphenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4939903
ethyl (E)-4-[[3-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17097399
2,2-dimethyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]propanamide
CID 4950054
ethyl (E)-4-oxo-4-[[3-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate
CID 17123685
ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 3502192
4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4950008
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 4949998
propyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4950056
ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3501991
ethyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 4941733
N-[(4-hydroxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4948889
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4950091

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate (CID 6235226) is ethyl (E)-4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)NC(=S)Nc1ccc(OCCC(C)C)cc1.
What is the InChIKey of ethyl (E)-4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The InChIKey is LLMBLFPDHQGJKT-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-4-23-17(22)10-9-16(21)20-18(25)19-14-5-7-15(8-6-14)24-12-11-13(2)3/h5-10,13H,4,11-12H2,1-3H3,(H2,19,20,21,25)/b10-9+.
What are the key properties of ethyl (E)-4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate?
ethyl (E)-4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate has a molecular weight of 364.47 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 6235226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).